NCID-ZINC01717067

MMsINC code: MMs02342611

• Type: Neutral
• Formula: C₆H₁₆N₂+2
• SMILES: [NH+]1(CCC[NH+](C1)C)C
• InChI: InChI=1/C6H14N2/c1-7-4-3-5-8(2)6-7/h3-6H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=-14.1728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.60635
• SlogP: -2.623
• Reactive groups: 0

Topological Properties

• Globularity: 0.174296
• Sterimol/B1: 2.46758
• Sterimol/B2: 2.76357
• Sterimol/B3: 2.83031
• Sterimol/B4: 5.39332
• Sterimol/L: 9.61713

Surface and Volume Properties

• Accessible surface: 314.623
• Positive charged surface: 308.065
• Negative charged surface: 6.55833
• Volume: 140.25
• Hydrophobic surface: 231.286
• Hydrophilic surface: 83.337

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1